[(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate

C52H72N2O10 — CID 91931236

IUPAC[(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate
SMILESCCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)NCCNC(=O)[C@H]2CC[C@@H](OC(=O)/C(C)=C/C(C)CCCC)C3=CC(=O)/C(=C(\C)C=O)C[C@@]32C)[C@@]2(C)C/C(=C(/C)C=O)C(=O)C=C12
InChIInChI=1S/C52H72N2O10/c1-11-13-15-31(3)23-33(5)49(61)63-45-19-17-39(51(9)27-37(35(7)29-55)43(57)25-41(45)51)47(59)53-21-22-54-48(60)40-18-20-46(64-50(62)34(6)24-32(4)16-14-12-2)42-26-44(58)38(36(8)30-56)28-52(40,42)10/h23-26,29-32,39-40,45-46H,11-22,27-28H2,1-10H3,(H,53,59)(H,54,60)/b33-23+,34-24+,37-35+,38-36+/t31?,32?,39-,40-,45-,46-,51-,52-/m1/s1
InChIKeyKDFRPOFRGCRKMY-QMEGUGJWSA-N
MW885.15 g/mol
LogP8.25
Rot. Bonds19

About [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate

[(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate (PubChem CID 91931236) has the molecular formula C52H72N2O10 and a molecular weight of 885.15 g/mol. Its IUPAC name is [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate.

Molecular Properties

Compound Name[(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate
PubChem CID91931236
Molecular FormulaC52H72N2O10
Molecular Weight885.15 g/mol
Exact Mass884.52
IUPAC Name[(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate
SMILESCCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)NCCNC(=O)[C@H]2CC[C@@H](OC(=O)/C(C)=C/C(C)CCCC)C3=CC(=O)/C(=C(\C)C=O)C[C@@]32C)[C@@]2(C)C/C(=C(/C)C=O)C(=O)C=C12
InChIInChI=1S/C52H72N2O10/c1-11-13-15-31(3)23-33(5)49(61)63-45-19-17-39(51(9)27-37(35(7)29-55)43(57)25-41(45)51)47(59)53-21-22-54-48(60)40-18-20-46(64-50(62)34(6)24-32(4)16-14-12-2)42-26-44(58)38(36(8)30-56)28-52(40,42)10/h23-26,29-32,39-40,45-46H,11-22,27-28H2,1-10H3,(H,53,59)(H,54,60)/b33-23+,34-24+,37-35+,38-36+/t31?,32?,39-,40-,45-,46-,51-,52-/m1/s1
InChIKeyKDFRPOFRGCRKMY-QMEGUGJWSA-N
XLogP8.25
TPSA179.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.15
LogP ≤ 58.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate?
The IUPAC name of [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate (CID 91931236) is [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate.
What is the SMILES notation for [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate?
The canonical SMILES for [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate is CCCCC(C)/C=C(\C)C(=O)O[C@@H]1CC[C@H](C(=O)NCCNC(=O)[C@H]2CC[C@@H](OC(=O)/C(C)=C/C(C)CCCC)C3=CC(=O)/C(=C(\C)C=O)C[C@@]32C)[C@@]2(C)C/C(=C(/C)C=O)C(=O)C=C12.
What is the InChIKey of [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate?
The InChIKey is KDFRPOFRGCRKMY-QMEGUGJWSA-N. The full InChI is InChI=1S/C52H72N2O10/c1-11-13-15-31(3)23-33(5)49(61)63-45-19-17-39(51(9)27-37(35(7)29-55)43(57)25-41(45)51)47(59)53-21-22-54-48(60)40-18-20-46(64-50(62)34(6)24-32(4)16-14-12-2)42-26-44(58)38(36(8)30-56)28-52(40,42)10/h23-26,29-32,39-40,45-46H,11-22,27-28H2,1-10H3,(H,53,59)(H,54,60)/b33-23+,34-24+,37-35+,38-36+/t31?,32?,39-,40-,45-,46-,51-,52-/m1/s1.
What are the key properties of [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate?
[(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate has a molecular weight of 885.15 g/mol, XLogP of 8.25, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,4aR,6E)-4-[2-[[(1S,4R,7E,8aR)-4-[(E)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(1-oxopropan-2-ylidene)-2,3,4,8-tetrahydro-1H-naphthalene-1-carbonyl]amino]ethylcarbamoyl]-4a-methyl-7-oxo-6-(1-oxopropan-2-ylidene)-2,3,4,5-tetrahydro-1H-naphthalen-1-yl] (E)-2,4-dimethyloct-2-enoate is sourced from PubChem (CID 91931236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).